N-(2,3-dimethylphenyl)-2-[[6-(4-phenylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]acetamide

C27H23N5OS — CID 40982019

IUPACN-(2,3-dimethylphenyl)-2-[[6-(4-phenylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]acetamide
SMILESCc1cccc(NC(=O)CSc2nnc3ccc(-c4ccc(-c5ccccc5)cc4)nn23)c1C
InChIInChI=1S/C27H23N5OS/c1-18-7-6-10-23(19(18)2)28-26(33)17-34-27-30-29-25-16-15-24(31-32(25)27)22-13-11-21(12-14-22)20-8-4-3-5-9-20/h3-16H,17H2,1-2H3,(H,28,33)
InChIKeyLWKRYLSSRUDUDJ-UHFFFAOYSA-N
MW465.58 g/mol
LogP5.81
Rot. Bonds6

About N-(2,3-dimethylphenyl)-2-[[6-(4-phenylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]acetamide

N-(2,3-dimethylphenyl)-2-[[6-(4-phenylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]acetamide (PubChem CID 40982019) has the molecular formula C27H23N5OS and a molecular weight of 465.58 g/mol. Its IUPAC name is N-(2,3-dimethylphenyl)-2-[[6-(4-phenylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2,3-dimethylphenyl)-2-[[6-(4-phenylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]acetamide
PubChem CID40982019
Molecular FormulaC27H23N5OS
Molecular Weight465.58 g/mol
Exact Mass465.16
IUPAC NameN-(2,3-dimethylphenyl)-2-[[6-(4-phenylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]acetamide
SMILESCc1cccc(NC(=O)CSc2nnc3ccc(-c4ccc(-c5ccccc5)cc4)nn23)c1C
InChIInChI=1S/C27H23N5OS/c1-18-7-6-10-23(19(18)2)28-26(33)17-34-27-30-29-25-16-15-24(31-32(25)27)22-13-11-21(12-14-22)20-8-4-3-5-9-20/h3-16H,17H2,1-2H3,(H,28,33)
InChIKeyLWKRYLSSRUDUDJ-UHFFFAOYSA-N
XLogP5.81
TPSA72.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.58
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2,3-dimethylphenyl)-2-[[6-(4-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]acetamide
CID 7531416
2-[[6-(4-ethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide
CID 7531375
N-(3-chloro-2-methylphenyl)-2-[(6-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]acetamide
CID 7532137
ethyl 2-[[2-[[6-(4-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]acetyl]amino]benzoate
CID 40982404
N-(4-chlorophenyl)-2-[(6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]acetamide
CID 7531190
2-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 40982622
2-[[6-(4-ethylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 40982471
N-(4-acetamidophenyl)-2-[[6-(4-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]acetamide
CID 18572241
N-(phenylcarbamoyl)-2-[(6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]acetamide
CID 25021112
N-(furan-2-yl)-2-[[6-(4-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]acetamide
CID 43971528
N-(2,3-dimethylphenyl)-2-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 995094
N-(2,3-dimethylphenyl)-2-[1-(4-methylphenyl)-4-phenylimidazol-2-yl]sulfanylacetamide
CID 3458291

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dimethylphenyl)-2-[[6-(4-phenylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(2,3-dimethylphenyl)-2-[[6-(4-phenylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]acetamide (CID 40982019) is N-(2,3-dimethylphenyl)-2-[[6-(4-phenylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(2,3-dimethylphenyl)-2-[[6-(4-phenylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(2,3-dimethylphenyl)-2-[[6-(4-phenylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]acetamide is Cc1cccc(NC(=O)CSc2nnc3ccc(-c4ccc(-c5ccccc5)cc4)nn23)c1C.
What is the InChIKey of N-(2,3-dimethylphenyl)-2-[[6-(4-phenylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]acetamide?
The InChIKey is LWKRYLSSRUDUDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N5OS/c1-18-7-6-10-23(19(18)2)28-26(33)17-34-27-30-29-25-16-15-24(31-32(25)27)22-13-11-21(12-14-22)20-8-4-3-5-9-20/h3-16H,17H2,1-2H3,(H,28,33).
What are the key properties of N-(2,3-dimethylphenyl)-2-[[6-(4-phenylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]acetamide?
N-(2,3-dimethylphenyl)-2-[[6-(4-phenylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]acetamide has a molecular weight of 465.58 g/mol, XLogP of 5.81, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dimethylphenyl)-2-[[6-(4-phenylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 40982019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).